2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid

C16H15N3O5 — CID 20548335

IUPAC2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C2=C(CNCC2=O)N1
InChIInChI=1S/C16H15N3O5/c1-8-13(16(21)22)14(9-3-2-4-10(5-9)19(23)24)15-11(18-8)6-17-7-12(15)20/h2-5,14,17-18H,6-7H2,1H3,(H,21,22)
InChIKeyQUCFLBMCBPEKAR-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.07
Rot. Bonds3

About 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid

2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid (PubChem CID 20548335) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
PubChem CID20548335
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C2=C(CNCC2=O)N1
InChIInChI=1S/C16H15N3O5/c1-8-13(16(21)22)14(9-3-2-4-10(5-9)19(23)24)15-11(18-8)6-17-7-12(15)20/h2-5,14,17-18H,6-7H2,1H3,(H,21,22)
InChIKeyQUCFLBMCBPEKAR-UHFFFAOYSA-N
XLogP1.07
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
(4R)-N-(4-fluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340684
(4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1146351
N-(3-fluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 15997489
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
CID 70040968
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
N-(2,4-difluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3856940
(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848380
cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863191
2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361693

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid (CID 20548335) is 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C2=C(CNCC2=O)N1.
What is the InChIKey of 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is QUCFLBMCBPEKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-8-13(16(21)22)14(9-3-2-4-10(5-9)19(23)24)15-11(18-8)6-17-7-12(15)20/h2-5,14,17-18H,6-7H2,1H3,(H,21,22).
What are the key properties of 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid?
2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 329.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 20548335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).